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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i13_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -463.43006773; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i04b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -462.97182706; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i14_2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -448.53005983; eV | |||
 | 2-Dec-2025 | /Bulk-supercells m-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -920.61744686; eV | |||
 | 2-Dec-2025 | /Bulk-supercells m-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -976.49529238; eV | |||
 | 2-Dec-2025 | /Bulk-supercells t-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -728.22958326; eV | |||
 | 2-Dec-2025 | /Bulk-supercells t-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -687.85392921; eV | |||
 | 2-Dec-2025 | /Bulk-supercells c-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -914.25075791; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ag/111 ag-a801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.79540582; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ag/111 ag-97N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.00108513; eV |
Results 90821-90830 of 103529 (Search time: 0.06 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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